K4C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| N3 | C15 | doub | 1.31Å | 1.31Å | Aromatic |
| N3 | N | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.52Å | |
| N | C1 | sing | 1.36Å | 1.46Å | Aromatic |
| N | C | sing | 1.37Å | 1.33Å | Aromatic |
| C1 | C7 | doub | 1.40Å | 1.52Å | Aromatic |
| N4 | C | doub | 1.33Å | 1.32Å | Aromatic |
| C | N2 | sing | 1.34Å | 1.35Å | Aromatic |
| O | C12 | doub | 1.22Å | 1.20Å | |
| C7 | C12 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.41Å | 1.36Å | Aromatic |
| C12 | O1 | sing | 1.35Å | 1.33Å | |
| N2 | C8 | doub | 1.31Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| O1 | C13 | sing | 1.45Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.53Å | 44.65Å | |
| C14 | H7 | sing | 1.09Å | 0.00Å | |
| C14 | H16 | sing | 1.09Å | 0.00Å | |
| C14 | H17 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C4 | C3 | 123.7° | 120.9° |
| C4 | N1 | C5 | 116.7° | 122.1° |
| N1 | C4 | H1 | 118.2° | 119.6° |
| C4 | C3 | C2 | 119.0° | 119.0° |
| C3 | C4 | H1 | 118.2° | 119.5° |
| C4 | C3 | H15 | 120.5° | 120.5° |
| N1 | C5 | C6 | 123.7° | 120.9° |
| N1 | C5 | H14 | 118.2° | 119.5° |
| C3 | C2 | C6 | 118.0° | 118.1° |
| C3 | C2 | C1 | 121.1° | 121.0° |
| C2 | C3 | H15 | 120.5° | 120.5° |
| C15 | N3 | N | 101.1° | 107.0° |
| N3 | C15 | N4 | 116.6° | 109.6° |
| N3 | C15 | H13 | 121.7° | 125.2° |
| N3 | N | C1 | 124.1° | 133.2° |
| N3 | N | C | 109.9° | 106.4° |
| C5 | C6 | C2 | 119.0° | 119.0° |
| C5 | C6 | H2 | 120.5° | 120.5° |
| C6 | C5 | H14 | 118.2° | 119.6° |
| C15 | N4 | C | 101.6° | 109.8° |
| N4 | C15 | H13 | 121.7° | 125.2° |
| C6 | C2 | C1 | 120.9° | 120.9° |
| C2 | C6 | H2 | 120.5° | 120.5° |
| C2 | C1 | N | 110.6° | 120.7° |
| C2 | C1 | C7 | 111.8° | 120.7° |
| C1 | N | C | 126.0° | 120.3° |
| N | C1 | C7 | 108.4° | 118.5° |
| N | C | N4 | 110.8° | 107.1° |
| N | C | N2 | 120.9° | 120.8° |
| C1 | C7 | C12 | 114.1° | 120.7° |
| C1 | C7 | C8 | 122.6° | 118.6° |
| N4 | C | N2 | 128.2° | 132.1° |
| C | N2 | C8 | 120.6° | 121.5° |
| O | C12 | C7 | 124.0° | 120.0° |
| O | C12 | O1 | 122.9° | 120.0° |
| C12 | C7 | C8 | 123.2° | 120.7° |
| C7 | C12 | O1 | 113.1° | 120.0° |
| C7 | C8 | N2 | 120.7° | 120.2° |
| C7 | C8 | C9 | 128.1° | 119.9° |
| C12 | O1 | C13 | 116.5° | 117.0° |
| N2 | C8 | C9 | 111.0° | 119.9° |
| C8 | C9 | C10 | 112.8° | 109.5° |
| C8 | C9 | H8 | 108.6° | 109.5° |
| C8 | C9 | H9 | 108.6° | 109.5° |
| O1 | C13 | H5 | 116.6° | 109.4° |
| O1 | C13 | H6 | 116.7° | 109.5° |
| O1 | C13 | C14 | 78.1° | 109.5° |
| C9 | C10 | C11 | 114.0° | 109.5° |
| C9 | C10 | H3 | 108.3° | 109.5° |
| C9 | C10 | H4 | 108.3° | 109.5° |
| C10 | C9 | H8 | 108.6° | 109.5° |
| C10 | C9 | H9 | 108.6° | 109.5° |
| C11 | C10 | H3 | 108.4° | 109.5° |
| C11 | C10 | H4 | 108.4° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| H3 | C10 | H4 | 109.4° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | C14 | 116.7° | 109.5° |
| H6 | C13 | C14 | 116.6° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.4° | 109.4° |
| H10 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.4° |
| C13 | C14 | H7 | 90.0° | 109.5° |
| C13 | C14 | H16 | 90.0° | 109.4° |
| C13 | C14 | H17 | 90.0° | 109.5° |
| H7 | C14 | H16 | 90.0° | 109.5° |
| H7 | C14 | H17 | 90.0° | 109.5° |
| H16 | C14 | H17 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C4 | C3 | H1 | 180.0° | 179.8° |
| N1 | C4 | C3 | C2 | 0.0° | 0.6° |
| C4 | N1 | C5 | C6 | 0.0° | 0.0° |
| C4 | N1 | C5 | H14 | 180.0° | 180.0° |
| N1 | C4 | C3 | H15 | 180.0° | 180.0° |
| C3 | C4 | N1 | C5 | 0.1° | 0.3° |
| C4 | C3 | C2 | H15 | 180.0° | 179.4° |
| C4 | C3 | C2 | C6 | 0.1° | 0.6° |
| C4 | C3 | C2 | C1 | 179.1° | 179.7° |
| N1 | C5 | C6 | H14 | 180.0° | 180.0° |
| N1 | C5 | C6 | C2 | 0.1° | 0.0° |
| C5 | N1 | C4 | H1 | 179.9° | 180.0° |
| N1 | C5 | C6 | H2 | 179.9° | 180.0° |
| C3 | C2 | C6 | C5 | 0.1° | 0.3° |
| C3 | C2 | C6 | C1 | 179.2° | 179.7° |
| C3 | C2 | C1 | N | 117.7° | 114.4° |
| C3 | C2 | C1 | C7 | 121.4° | 65.2° |
| C2 | C3 | C4 | H1 | 180.0° | 179.7° |
| C3 | C2 | C6 | H2 | 179.8° | 179.7° |
| N3 | C15 | N4 | H13 | 180.0° | 179.9° |
| C15 | N3 | N | C1 | 179.5° | 179.5° |
| C15 | N3 | N | C | 0.2° | 0.4° |
| N3 | C15 | N4 | C | 0.1° | 0.1° |
| N | N3 | C15 | N4 | 0.0° | 0.2° |
| N3 | N | C1 | C2 | 62.0° | 0.8° |
| N3 | N | C1 | C | 179.2° | 179.0° |
| N3 | N | C1 | C7 | 175.2° | 179.6° |
| N3 | N | C | N4 | 0.3° | 0.4° |
| N3 | N | C | N2 | 179.8° | 179.8° |
| N | N3 | C15 | H13 | 180.0° | 179.7° |
| C5 | C6 | C2 | H2 | 180.0° | 180.0° |
| C5 | C6 | C2 | C1 | 179.1° | 180.0° |
| C15 | N4 | C | N | 0.2° | 0.3° |
| C15 | N4 | C | N2 | 179.9° | 180.0° |
| C6 | C2 | C1 | N | 63.1° | 65.4° |
| C6 | C2 | C1 | C7 | 57.8° | 115.0° |
| C2 | C6 | C5 | H14 | 179.9° | 180.0° |
| C6 | C2 | C3 | H15 | 179.9° | 180.0° |
| C2 | C1 | N | C7 | 122.9° | 179.6° |
| C2 | C1 | N | C | 117.2° | 179.8° |
| C2 | C1 | C7 | C12 | 71.0° | 0.1° |
| C2 | C1 | C7 | C8 | 112.4° | 179.9° |
| C1 | C2 | C6 | H2 | 0.9° | 0.0° |
| C1 | C2 | C3 | H15 | 0.9° | 0.3° |
| C1 | N | C | N4 | 179.6° | 179.7° |
| C1 | N | C | N2 | 0.5° | 0.6° |
| N | C1 | C7 | C12 | 166.8° | 179.7° |
| N | C1 | C7 | C8 | 9.8° | 0.3° |
| C | N | C1 | C7 | 5.6° | 0.6° |
| N | C | N4 | N2 | 179.9° | 179.7° |
| N | C | N2 | C8 | 1.4° | 0.3° |
| C1 | C7 | C12 | O | 16.5° | 0.1° |
| C1 | C7 | C12 | C8 | 176.6° | 180.0° |
| C1 | C7 | C12 | O1 | 161.4° | 180.0° |
| C1 | C7 | C8 | N2 | 9.1° | 0.1° |
| C1 | C7 | C8 | C9 | 176.2° | 180.0° |
| N4 | C | N2 | C8 | 178.5° | 180.0° |
| C | N4 | C15 | H13 | 179.9° | 180.0° |
| C | N2 | C8 | C7 | 3.0° | 0.1° |
| C | N2 | C8 | C9 | 178.5° | 180.0° |
| O | C12 | C7 | O1 | 177.9° | 179.9° |
| O | C12 | C7 | C8 | 166.9° | 180.0° |
| O | C12 | O1 | C13 | 2.9° | 0.1° |
| C12 | C7 | C8 | N2 | 167.2° | 179.9° |
| C12 | C7 | C8 | C9 | 7.5° | 0.0° |
| C7 | C12 | O1 | C13 | 175.1° | 180.0° |
| C8 | C7 | C12 | O1 | 15.2° | 0.0° |
| C7 | C8 | N2 | C9 | 175.5° | 180.0° |
| C7 | C8 | C9 | C10 | 96.6° | 180.0° |
| C7 | C8 | C9 | H8 | 142.9° | 60.0° |
| C7 | C8 | C9 | H9 | 23.9° | 60.0° |
| C12 | O1 | C13 | H5 | 4.3° | 60.0° |
| C12 | O1 | C13 | H6 | 127.7° | 60.0° |
| C12 | O1 | C13 | C14 | 118.3° | 180.0° |
| N2 | C8 | C9 | C10 | 88.3° | 0.0° |
| N2 | C8 | C9 | H8 | 32.2° | 120.0° |
| N2 | C8 | C9 | H9 | 151.2° | 120.0° |
| C8 | C9 | C10 | H8 | 120.5° | 120.0° |
| C8 | C9 | C10 | H9 | 120.5° | 120.0° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C8 | C9 | C10 | H3 | 59.6° | 60.0° |
| C8 | C9 | C10 | H4 | 59.0° | 60.0° |
| C8 | C9 | H8 | H9 | 118.4° | 120.0° |
| O1 | C13 | H5 | H6 | 135.2° | 120.0° |
| O1 | C13 | H5 | C14 | 89.6° | 120.0° |
| O1 | C13 | H6 | C14 | 89.6° | 120.0° |
| O1 | C13 | C14 | H7 | 90.0° | 180.0° |
| O1 | C13 | C14 | H16 | 90.0° | 60.0° |
| O1 | C13 | C14 | H17 | 90.0° | 60.0° |
| C9 | C10 | C11 | H3 | 120.7° | 120.0° |
| C9 | C10 | C11 | H4 | 120.7° | 120.0° |
| C9 | C10 | H3 | H4 | 117.9° | 120.0° |
| C10 | C9 | H8 | H9 | 118.5° | 120.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 60.0° | 60.0° |
| C9 | C10 | C11 | H12 | 60.0° | 60.0° |
| C11 | C10 | H3 | H4 | 118.0° | 120.0° |
| C11 | C10 | C9 | H8 | 59.2° | 60.0° |
| C11 | C10 | C9 | H9 | 59.8° | 60.0° |
| C10 | C11 | H10 | H11 | 120.0° | 120.0° |
| C10 | C11 | H10 | H12 | 120.0° | 120.0° |
| C10 | C11 | H11 | H12 | 120.0° | 120.0° |
| H1 | C4 | C3 | H15 | 0.0° | 0.3° |
| H2 | C6 | C5 | H14 | 0.1° | 0.0° |
| H3 | C10 | C9 | H8 | 179.9° | 60.0° |
| H3 | C10 | C9 | H9 | 60.9° | 180.0° |
| H3 | C10 | C11 | H10 | 59.3° | 60.0° |
| H3 | C10 | C11 | H11 | 179.3° | NaN° |
| H3 | C10 | C11 | H12 | 60.7° | 60.1° |
| H4 | C10 | C9 | H8 | 61.5° | 180.0° |
| H4 | C10 | C9 | H9 | 179.5° | 60.0° |
| H4 | C10 | C11 | H10 | 59.3° | 60.0° |
| H4 | C10 | C11 | H11 | 60.6° | 60.0° |
| H4 | C10 | C11 | H12 | 179.4° | 180.0° |
| H5 | C13 | H6 | C14 | 135.2° | 120.0° |
| H5 | C13 | C14 | H7 | 90.0° | 60.1° |
| H5 | C13 | C14 | H16 | 90.0° | 180.0° |
| H5 | C13 | C14 | H17 | 90.0° | 60.0° |
| H6 | C13 | C14 | H7 | 90.0° | 60.0° |
| H6 | C13 | C14 | H16 | 90.0° | 60.0° |
| H6 | C13 | C14 | H17 | 90.0° | NaN° |
| H10 | C11 | H11 | H12 | 120.0° | 120.0° |
| C13 | C14 | H7 | H16 | 90.0° | 120.0° |
| C13 | C14 | H7 | H17 | 90.0° | 120.0° |
| C13 | C14 | H16 | H17 | 90.0° | 120.0° |
| H7 | C14 | H16 | H17 | 90.0° | 120.0° |
